Prediction of the fundamental vibrational frequencies for C{sub 60} by local density functional theory
Journal Article
·
· Journal of Physical Chemistry
- DuPont Central Research and Development, Wilmington, DE (United States)
- Cray Research, Eagan, MN (United States)
- Sony Corporation Research Center, Yokohama (Japan)
The harmonic vibrational frequencies of C{sub 60} have been calculated at the local density functional level by using analytic second derivatives. The calculated values for the observed infrared and Raman transitions are in good agreement with the experimental values and suggest that there are a number of misassigned bands based on thick film infrared and Raman measurements. The calculated transitions have been used to provide tentative assignments to the peaks observed by inelastic neutron scattering and high-resolution electron-energy-loss spectroscopy. 31 refs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 81404
- Journal Information:
- Journal of Physical Chemistry, Vol. 99, Issue 13; Other Information: PBD: 30 Mar 1995
- Country of Publication:
- United States
- Language:
- English
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